N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide

C18H20ClN3O5S — CID 55340939

IUPACN-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1Cl
InChIInChI=1S/C18H20ClN3O5S/c1-4-21(5-2)28(26,27)17-11-14(7-8-15(17)19)20-18(23)13-6-9-16(22(24)25)12(3)10-13/h6-11H,4-5H2,1-3H3,(H,20,23)
InChIKeyPRTQHRILNAKYDP-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.84
Rot. Bonds7

About N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide

N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 55340939) has the molecular formula C18H20ClN3O5S and a molecular weight of 425.89 g/mol. Its IUPAC name is N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID55340939
Molecular FormulaC18H20ClN3O5S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC NameN-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1Cl
InChIInChI=1S/C18H20ClN3O5S/c1-4-21(5-2)28(26,27)17-11-14(7-8-15(17)19)20-18(23)13-6-9-16(22(24)25)12(3)10-13/h6-11H,4-5H2,1-3H3,(H,20,23)
InChIKeyPRTQHRILNAKYDP-UHFFFAOYSA-N
XLogP3.84
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-[4-chloro-3-(diethylsulfamoyl)phenyl]benzamide
CID 119266237
N-(4-tert-butylphenyl)-4-chloro-3-(diethylsulfamoyl)benzamide
CID 7914188
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-nitrobenzamide
CID 9106568
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-cyanobenzamide
CID 9101511
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
N-[4-(diethylaminomethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 959332
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 4551872
4-chloro-3-(diethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 26663982
3-(diethylsulfamoyl)-4-methyl-N-(4-methylphenyl)benzamide
CID 2876161
4-chloro-3-(diethylsulfamoyl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide
CID 27298805
4-chloro-3-(diethylsulfamoyl)-N-(3-methylsulfanylphenyl)benzamide
CID 2665643
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(cyanomethyl)benzamide
CID 78884488

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide (CID 55340939) is N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is PRTQHRILNAKYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S/c1-4-21(5-2)28(26,27)17-11-14(7-8-15(17)19)20-18(23)13-6-9-16(22(24)25)12(3)10-13/h6-11H,4-5H2,1-3H3,(H,20,23).
What are the key properties of N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide?
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 425.89 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 55340939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).